Information card for entry 4035939

Structure parameters

• Formula: C20.5 H18 F4 N5 O2 S
• Calculated formula: C20.5 H18 F4 N5 O2 S
• SMILES: S1C(=N[C@](c2cc(NC(=O)c3ncc(cc3)C#N)ccc2F)(C[C@H]1C(F)(F)F)C)N.O=C(OC)C
• Title of publication: Synthesis of a 6-CF₃-Substituted 2-Amino-dihydro-1,3-thiazine β-Secretase Inhibitor by N, N-Diethylaminosulfur Trifluoride-Mediated Chemoselective Cyclization.
• Authors of publication: Oguma, Takuya; Anan, Kosuke; Suzuki, Shinji; Hisakawa, Shinya; Takada, Akihiro; Ogawa, Masayoshi; Kusakabe, Ken-Ichi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 8
• Pages of publication: 4893 - 4897
• a: 42.959 ± 0.006 Å
• b: 12.0548 ± 0.0017 Å
• c: 8.2298 ± 0.0016 Å
• α: 90°
• β: 90.61 ± 0.006°
• γ: 90°
• Cell volume: 4261.7 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1703
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No